[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid

C19H38BN5O6 — CID 58301660

About [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301660) has the molecular formula C19H38BN5O6 and a molecular weight of 443.35 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 58301660
• Molecular Formula: C19H38BN5O6
• Molecular Weight: 443.35 g/mol
• Exact Mass: 443.29
• IUPAC Name: [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid
• SMILES: CCCC(C)(C)C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O
• InChI: InChI=1S/C19H38BN5O6/c1-6-9-19(4,5)15(26)12-14(8-7-10-22-18(21)24-25(30)31)17(27)23-16(20(28)29)11-13(2)3/h13-14,16,28-29H,6-12H2,1-5H3,(H,23,27)(H3,21,22,24)/t14-,16+/m1/s1
• InChIKey: JUCASRPELMRFPF-ZBFHGGJFSA-N
• XLogP: 0.81
• TPSA: 180.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.35
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid (CID 58301660) is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid is CCCC(C)(C)C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O.

What is the InChIKey of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is JUCASRPELMRFPF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H38BN5O6/c1-6-9-19(4,5)15(26)12-14(8-7-10-22-18(21)24-25(30)31)17(27)23-16(20(28)29)11-13(2)3/h13-14,16,28-29H,6-12H2,1-5H3,(H,23,27)(H3,21,22,24)/t14-,16+/m1/s1.

What are the key properties of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid?

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 443.35 g/mol, XLogP of 0.81, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).